mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-30 15:15:38 +01:00
Update documentation and qp_set_frozne_core
This commit is contained in:
parent
2a2d1050b5
commit
b5111d0f62
@ -6,6 +6,7 @@ Usage:
|
||||
qp_plugins download <url> [-n <name>]
|
||||
qp_plugins install <name>...
|
||||
qp_plugins uninstall <name>
|
||||
qp_plugins update [-r <repo>]
|
||||
qp_plugins create -n <name> [-r <repo>] [<needed_modules>...]
|
||||
|
||||
Options:
|
||||
@ -23,6 +24,8 @@ Options:
|
||||
|
||||
uninstall Uninstall a plugin
|
||||
|
||||
update Update the repository
|
||||
|
||||
create
|
||||
-n --name=<name> Create a new plugin named <name>
|
||||
-r --repository=<repo> Name of the repository in which to create the plugin
|
||||
@ -89,16 +92,19 @@ def save_new_module(path, l_child):
|
||||
end
|
||||
""")
|
||||
|
||||
def get_repositories():
|
||||
l_result = [f for f in os.listdir(QP_PLUGINS) \
|
||||
if f not in [".gitignore", "local"] ]
|
||||
return sorted(l_result)
|
||||
|
||||
|
||||
def main(arguments):
|
||||
"""Main function"""
|
||||
arguments["<name>"] = [os.path.normpath(name) for name in arguments["<name>"]]
|
||||
|
||||
if arguments["list"]:
|
||||
if arguments["--repositories"]:
|
||||
l_result = [f for f in os.listdir(QP_PLUGINS) \
|
||||
if f not in [".gitignore", "local"] ]
|
||||
|
||||
for repo in sorted(l_result):
|
||||
for repo in get_repositories():
|
||||
print repo
|
||||
|
||||
else:
|
||||
@ -138,6 +144,7 @@ def main(arguments):
|
||||
for module in sorted(l_result):
|
||||
print "%-30s %-30s"%(module, repo_of_plugin[module])
|
||||
|
||||
|
||||
if arguments["create"]:
|
||||
m_instance = ModuleHandler([QP_SRC])
|
||||
|
||||
@ -306,6 +313,20 @@ def main(arguments):
|
||||
print "%s is a core module which can't be removed" % module
|
||||
|
||||
|
||||
elif arguments["update"]:
|
||||
|
||||
if arguments["--repository"]:
|
||||
l_repositories = [ arguments["--repository"] ]
|
||||
else:
|
||||
l_repositories = get_repositories()
|
||||
|
||||
for repo in l_repositories:
|
||||
print "Updating ", repo
|
||||
os.chdir(os.path.join(QP_PLUGINS,repo))
|
||||
git_cmd=["git", "pull"]
|
||||
subprocess.check_call(git_cmd)
|
||||
|
||||
|
||||
if __name__ == '__main__':
|
||||
ARG = docopt(__doc__)
|
||||
main(ARG)
|
||||
|
@ -6,18 +6,39 @@ Automatically finds n, the number of core electrons. Calls qp_set_mo_class
|
||||
setting all MOs as Active, except the n/2 first ones which are set as Core.
|
||||
If pseudo-potentials are used, all the MOs are set as Active.
|
||||
|
||||
For elements on the right of the periodic table, qp_set_frozen_core will work
|
||||
as expected. But for elements on the left, a small core will be chosen. For
|
||||
example, a Carbon atom will have 2 core electrons, but a Lithium atom will have
|
||||
zero.
|
||||
|
||||
|
||||
Usage:
|
||||
qp_set_frozen_core [-q|--query] [-l|--large] EZFIO_DIR
|
||||
qp_set_frozen_core [-q|--query] [(-l|-s|--large|--small)] EZFIO_DIR
|
||||
|
||||
Options:
|
||||
-q --query Prints in the standard output the number of frozen MOs
|
||||
-l --large Use a large core
|
||||
-l --large Use a small core
|
||||
-s --small Use a large core
|
||||
|
||||
|
||||
Default numbers of frozen electrons:
|
||||
|
||||
========== ========= ======= =======
|
||||
Range Default Small Large
|
||||
========== ========= ======= =======
|
||||
H -> He 0 0 0
|
||||
Li -> Be 0 0 2
|
||||
B -> Ne 2 2 2
|
||||
Na -> Mg 2 2 10
|
||||
Al -> Ar 10 2 10
|
||||
K -> Ca 10 10 18
|
||||
Sc -> Zn 10 10 18
|
||||
Ga -> Kr 18 10 18
|
||||
Rb -> Sr 18 18 36
|
||||
Y -> Cd 18 18 36
|
||||
In -> Xe 36 18 36
|
||||
Cs -> Ba 36 36 54
|
||||
La -> Hg 36 36 54
|
||||
Tl -> Rn 54 36 54
|
||||
Fr -> Ra 54 54 86
|
||||
Ac -> Cn 54 54 86
|
||||
Nh -> Og 86 54 86
|
||||
========== ========= ======= =======
|
||||
|
||||
|
||||
"""
|
||||
|
||||
@ -47,47 +68,36 @@ def main(arguments):
|
||||
except:
|
||||
do_pseudo = False
|
||||
|
||||
large = 0
|
||||
small = 1
|
||||
|
||||
size = small
|
||||
if arguments["--large"]:
|
||||
size = large
|
||||
|
||||
if not do_pseudo:
|
||||
|
||||
if size == large:
|
||||
if arguments["--large"]:
|
||||
for charge in ezfio.nuclei_nucl_charge:
|
||||
if charge <= 2:
|
||||
pass
|
||||
elif charge <= 10:
|
||||
n_frozen += 1
|
||||
elif charge <= 18:
|
||||
n_frozen += 5
|
||||
elif charge <= 36:
|
||||
n_frozen += 9
|
||||
elif charge <= 54:
|
||||
n_frozen += 18
|
||||
elif charge <= 86:
|
||||
n_frozen += 27
|
||||
elif charge <= 118:
|
||||
n_frozen += 43
|
||||
if charge <= 2: pass
|
||||
elif charge <= 10: n_frozen += 1
|
||||
elif charge <= 18: n_frozen += 5
|
||||
elif charge <= 36: n_frozen += 9
|
||||
elif charge <= 54: n_frozen += 18
|
||||
elif charge <= 86: n_frozen += 27
|
||||
elif charge <= 118: n_frozen += 43
|
||||
|
||||
if size == small:
|
||||
elif arguments["--small"]:
|
||||
if charge <= 4: pass
|
||||
elif charge <= 18: n_frozen += 1
|
||||
elif charge <= 36: n_frozen += 5
|
||||
elif charge <= 54: n_frozen += 9
|
||||
elif charge <= 86: n_frozen += 18
|
||||
elif charge <= 118: n_frozen += 27
|
||||
|
||||
else: # default
|
||||
for charge in ezfio.nuclei_nucl_charge:
|
||||
if charge < 5:
|
||||
pass
|
||||
elif charge < 13:
|
||||
n_frozen += 1
|
||||
elif charge < 31:
|
||||
n_frozen += 5
|
||||
elif charge < 49:
|
||||
n_frozen += 9
|
||||
elif charge < 81:
|
||||
n_frozen += 18
|
||||
elif charge < 113:
|
||||
n_frozen += 27
|
||||
if charge <= 4: pass
|
||||
elif charge <= 12: n_frozen += 1
|
||||
elif charge <= 30: n_frozen += 5
|
||||
elif charge <= 48: n_frozen += 9
|
||||
elif charge <= 80: n_frozen += 18
|
||||
elif charge <= 112: n_frozen += 27
|
||||
|
||||
|
||||
mo_num = ezfio.mo_basis_mo_num
|
||||
|
||||
|
@ -953,6 +953,7 @@ Subroutines / functions
|
||||
|
||||
Gets multiple AO bi-electronic integral from the AO map .
|
||||
All i are retrieved for j,k,l fixed.
|
||||
physicist convention : <ij|kl>
|
||||
|
||||
Needs:
|
||||
|
||||
@ -1224,6 +1225,8 @@ Subroutines / functions
|
||||
subroutine two_e_integrals_index(i,j,k,l,i1)
|
||||
|
||||
|
||||
Gives a unique index for i,j,k,l using permtuation symmetry.
|
||||
i <-> k, j <-> l, and (i,k) <-> (j,l)
|
||||
|
||||
Called by:
|
||||
|
||||
@ -1255,7 +1258,7 @@ Subroutines / functions
|
||||
* :c:data:`mo_integrals_erf_cache`
|
||||
* :c:data:`mo_integrals_erf_map`
|
||||
* :c:data:`mo_integrals_map`
|
||||
* :c:func:`two_e_integrals_index_reverse`
|
||||
* :c:func:`test`
|
||||
|
||||
|
||||
.. c:function:: two_e_integrals_index_reverse:
|
||||
@ -1268,6 +1271,15 @@ Subroutines / functions
|
||||
subroutine two_e_integrals_index_reverse(i,j,k,l,i1)
|
||||
|
||||
|
||||
Computes the 4 indices $i,j,k,l$ from a unique index $i_1$.
|
||||
For 2 indices $i,j$ and $i \le j$, we have
|
||||
$p = i(i-1)/2 + j$.
|
||||
The key point is that because $j < i$,
|
||||
$i(i-1)/2 < p \le i(i+1)/2$. So $i$ can be found by solving
|
||||
$i^2 - i - 2p=0$. One obtains $i=1 + \sqrt{1+8p}/2$
|
||||
and $j = p - i(i-1)/2$.
|
||||
This rule is applied 3 times. First for the symmetry of the
|
||||
pairs (i,k) and (j,l), and then for the symmetry within each pair.
|
||||
|
||||
Called by:
|
||||
|
||||
@ -1275,11 +1287,5 @@ Subroutines / functions
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`two_e_integrals_index`
|
||||
* :c:func:`test`
|
||||
|
||||
|
@ -51,3 +51,13 @@ EZFIO parameters
|
||||
|
||||
Beta one body density matrix on the |MO| basis computed with the wave function
|
||||
|
||||
|
||||
.. option:: data_one_e_dm_alpha_ao
|
||||
|
||||
Alpha one body density matrix on the |AO| basis computed with the wave function
|
||||
|
||||
|
||||
.. option:: data_one_e_dm_beta_ao
|
||||
|
||||
Beta one body density matrix on the |AO| basis computed with the wave function
|
||||
|
||||
|
@ -241,6 +241,7 @@ Providers
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: final_weight_at_r
|
||||
@ -339,6 +340,7 @@ Providers
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: grid_points_per_atom
|
||||
@ -468,6 +470,7 @@ Providers
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: index_final_points_reverse
|
||||
@ -532,6 +535,7 @@ Providers
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: m_knowles
|
||||
@ -608,6 +612,7 @@ Providers
|
||||
* :c:data:`mos_lapl_in_r_array`
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
|
||||
* :c:data:`pot_grad_x_alpha_ao_pbe`
|
||||
* :c:data:`pot_grad_xc_alpha_ao_pbe`
|
||||
* :c:data:`pot_scal_x_alpha_ao_pbe`
|
||||
@ -749,6 +754,7 @@ Providers
|
||||
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_coord_transp`
|
||||
* :c:data:`nucl_dist_inv`
|
||||
* :c:data:`nucl_num`
|
||||
@ -818,6 +824,7 @@ Subroutines / functions
|
||||
* :c:data:`nucl_dist_inv`
|
||||
* :c:data:`slater_bragg_type_inter_distance_ua`
|
||||
* :c:data:`nucl_coord_transp`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
|
||||
|
@ -108,10 +108,12 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -150,8 +152,6 @@ Providers
|
||||
* :c:data:`closed_shell_ref_bitmask`
|
||||
* :c:data:`psi_cas`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
|
||||
|
||||
.. c:var:: closed_shell_ref_bitmask
|
||||
@ -246,10 +246,12 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -374,10 +376,12 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -814,10 +818,12 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -943,10 +949,12 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -1021,10 +1029,12 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -1099,10 +1109,12 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -1110,12 +1122,12 @@ Providers
|
||||
.. c:var:: list_core_inact_act
|
||||
|
||||
|
||||
File : :file:`bitmask/bitmasks.irp.f`
|
||||
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer, allocatable :: list_core_inact_act (n_core_inact_act_orb)
|
||||
integer, allocatable :: list_core_inact_act_reverse (mo_num)
|
||||
integer, allocatable :: list_core_inact_act_reverse (n_core_inact_act_orb)
|
||||
|
||||
|
||||
|
||||
@ -1125,7 +1137,8 @@ Providers
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_core_inact_act_orb`
|
||||
* :c:data:`n_core_orb`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
|
||||
@ -1134,12 +1147,12 @@ Providers
|
||||
.. c:var:: list_core_inact_act_reverse
|
||||
|
||||
|
||||
File : :file:`bitmask/bitmasks.irp.f`
|
||||
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer, allocatable :: list_core_inact_act (n_core_inact_act_orb)
|
||||
integer, allocatable :: list_core_inact_act_reverse (mo_num)
|
||||
integer, allocatable :: list_core_inact_act_reverse (n_core_inact_act_orb)
|
||||
|
||||
|
||||
|
||||
@ -1149,7 +1162,8 @@ Providers
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_core_inact_act_orb`
|
||||
* :c:data:`n_core_orb`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
|
||||
@ -1225,10 +1239,12 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -1303,10 +1319,12 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -1381,10 +1399,12 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -1459,14 +1479,38 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
|
||||
.. c:var:: list_inact_act
|
||||
|
||||
|
||||
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer, allocatable :: list_inact_act (n_inact_act_orb)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`n_core_orb`
|
||||
* :c:data:`n_inact_act_orb`
|
||||
|
||||
|
||||
|
||||
.. c:var:: list_inact_reverse
|
||||
|
||||
|
||||
@ -1537,10 +1581,12 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -1615,10 +1661,12 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -1693,10 +1741,12 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
@ -1772,9 +1822,13 @@ Providers
|
||||
* :c:data:`dim_list_core_orb`
|
||||
* :c:data:`eigenvectors_fock_matrix_mo`
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`n_core_inact_act_orb`
|
||||
* :c:data:`n_core_orb_allocate`
|
||||
* :c:data:`n_inact_act_orb`
|
||||
* :c:data:`n_inact_orb_allocate`
|
||||
* :c:data:`n_virt_orb_allocate`
|
||||
* :c:data:`pt2_f`
|
||||
@ -1813,31 +1867,26 @@ Providers
|
||||
.. c:var:: n_core_inact_act_orb
|
||||
|
||||
|
||||
File : :file:`bitmask/bitmasks.irp.f`
|
||||
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer(bit_kind), allocatable :: reunion_of_core_inact_act_bitmask (N_int,2)
|
||||
integer :: n_core_inact_act_orb
|
||||
|
||||
|
||||
Reunion of the core, inactive and active bitmasks
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`cas_bitmask`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`n_core_orb`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`core_inact_act_bitmask_4`
|
||||
* :c:data:`list_core_inact_act`
|
||||
|
||||
|
||||
@ -1919,9 +1968,13 @@ Providers
|
||||
* :c:data:`dim_list_core_orb`
|
||||
* :c:data:`eigenvectors_fock_matrix_mo`
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`n_core_inact_act_orb`
|
||||
* :c:data:`n_core_orb_allocate`
|
||||
* :c:data:`n_inact_act_orb`
|
||||
* :c:data:`n_inact_orb_allocate`
|
||||
* :c:data:`n_virt_orb_allocate`
|
||||
* :c:data:`pt2_f`
|
||||
@ -2004,9 +2057,13 @@ Providers
|
||||
* :c:data:`dim_list_core_orb`
|
||||
* :c:data:`eigenvectors_fock_matrix_mo`
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`n_core_inact_act_orb`
|
||||
* :c:data:`n_core_orb_allocate`
|
||||
* :c:data:`n_inact_act_orb`
|
||||
* :c:data:`n_inact_orb_allocate`
|
||||
* :c:data:`n_virt_orb_allocate`
|
||||
* :c:data:`pt2_f`
|
||||
@ -2072,6 +2129,32 @@ Providers
|
||||
* :c:data:`generators_bitmask_restart`
|
||||
|
||||
|
||||
.. c:var:: n_inact_act_orb
|
||||
|
||||
|
||||
File : :file:`bitmask/core_inact_act_virt.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: n_inact_act_orb
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_core_orb`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`list_inact_act`
|
||||
|
||||
|
||||
.. c:var:: n_inact_orb
|
||||
|
||||
|
||||
@ -2129,9 +2212,13 @@ Providers
|
||||
* :c:data:`dim_list_core_orb`
|
||||
* :c:data:`eigenvectors_fock_matrix_mo`
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`n_core_inact_act_orb`
|
||||
* :c:data:`n_core_orb_allocate`
|
||||
* :c:data:`n_inact_act_orb`
|
||||
* :c:data:`n_inact_orb_allocate`
|
||||
* :c:data:`n_virt_orb_allocate`
|
||||
* :c:data:`pt2_f`
|
||||
@ -2309,9 +2396,13 @@ Providers
|
||||
* :c:data:`dim_list_core_orb`
|
||||
* :c:data:`eigenvectors_fock_matrix_mo`
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`n_core_inact_act_orb`
|
||||
* :c:data:`n_core_orb_allocate`
|
||||
* :c:data:`n_inact_act_orb`
|
||||
* :c:data:`n_inact_orb_allocate`
|
||||
* :c:data:`n_virt_orb_allocate`
|
||||
* :c:data:`pt2_f`
|
||||
@ -2412,7 +2503,6 @@ Providers
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`cas_bitmask`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`n_int`
|
||||
|
||||
@ -2426,7 +2516,6 @@ Providers
|
||||
.. code:: fortran
|
||||
|
||||
integer(bit_kind), allocatable :: reunion_of_core_inact_act_bitmask (N_int,2)
|
||||
integer :: n_core_inact_act_orb
|
||||
|
||||
|
||||
Reunion of the core, inactive and active bitmasks
|
||||
@ -2436,7 +2525,7 @@ Providers
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`cas_bitmask`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
|
||||
@ -2570,10 +2659,12 @@ Providers
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`inact_virt_bitmask`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`reunion_of_bitmask`
|
||||
* :c:data:`reunion_of_cas_inact_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_act_bitmask`
|
||||
* :c:data:`reunion_of_core_inact_bitmask`
|
||||
* :c:data:`virt_bitmask_4`
|
||||
|
||||
|
@ -344,6 +344,34 @@ Providers
|
||||
|
||||
|
||||
|
||||
.. c:var:: pt2_match_weight
|
||||
|
||||
|
||||
File : :file:`cipsi/selection.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: pt2_match_weight (N_states)
|
||||
|
||||
|
||||
Weights adjusted along the selection to make the PT2 contributions
|
||||
of each state coincide.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_states`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`selection_weight`
|
||||
|
||||
|
||||
.. c:var:: pt2_mindetinfirstteeth
|
||||
|
||||
|
||||
@ -698,6 +726,7 @@ Providers
|
||||
|
||||
* :c:data:`c0_weight`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`pt2_match_weight`
|
||||
|
||||
|
||||
|
||||
@ -854,6 +883,8 @@ Subroutines / functions
|
||||
* :c:data:`psi_det_hii`
|
||||
* :c:data:`do_only_1h1p`
|
||||
* :c:data:`h0_type`
|
||||
* :c:data:`thresh_sym`
|
||||
* :c:data:`pseudo_sym`
|
||||
* :c:data:`psi_det_generators`
|
||||
|
||||
Called by:
|
||||
@ -1584,6 +1615,7 @@ Subroutines / functions
|
||||
* :c:data:`psi_energy`
|
||||
* :c:data:`psi_occ_pattern`
|
||||
* :c:data:`psi_energy`
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`pt2_stoch_istate`
|
||||
* :c:data:`state_average_weight`
|
||||
* :c:data:`threshold_generators`
|
||||
@ -1805,6 +1837,7 @@ Subroutines / functions
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`fci`
|
||||
* :c:func:`pt2`
|
||||
|
||||
Calls:
|
||||
@ -1991,6 +2024,7 @@ Subroutines / functions
|
||||
* :c:data:`psi_energy`
|
||||
* :c:data:`psi_occ_pattern`
|
||||
* :c:data:`psi_energy`
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`pt2_stoch_istate`
|
||||
* :c:data:`state_average_weight`
|
||||
* :c:data:`threshold_generators`
|
||||
@ -2344,6 +2378,7 @@ Subroutines / functions
|
||||
* :c:data:`state_average_weight`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`pt2_j`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||||
@ -2415,6 +2450,7 @@ Subroutines / functions
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`psi_det_sorted_bit`
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`pt2_stoch_istate`
|
||||
* :c:data:`state_average_weight`
|
||||
|
||||
@ -2441,6 +2477,7 @@ Subroutines / functions
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`psi_bilinear_matrix_columns_loc`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||||
* :c:data:`psi_det_alpha_unique`
|
||||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||||
* :c:data:`state_average_weight`
|
||||
@ -2456,7 +2493,7 @@ Subroutines / functions
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`pt2_f`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`psi_bilinear_matrix_transp_values`
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`n_int`
|
||||
|
||||
Called by:
|
||||
@ -2496,4 +2533,5 @@ Subroutines / functions
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`psi_det_sorted_bit`
|
||||
* :c:data:`pt2_match_weight`
|
||||
|
||||
|
@ -72,7 +72,7 @@ Subroutines / functions
|
||||
.. c:function:: h_apply_cis:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
File : :file:`h_apply.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
@ -134,7 +134,7 @@ Subroutines / functions
|
||||
.. c:function:: h_apply_cis_diexc:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
File : :file:`h_apply.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
@ -169,7 +169,7 @@ Subroutines / functions
|
||||
.. c:function:: h_apply_cis_diexcorg:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
File : :file:`h_apply.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
@ -208,7 +208,7 @@ Subroutines / functions
|
||||
.. c:function:: h_apply_cis_diexcp:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
File : :file:`h_apply.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
@ -243,7 +243,7 @@ Subroutines / functions
|
||||
.. c:function:: h_apply_cis_monoexc:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
File : :file:`h_apply.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
@ -278,3 +278,215 @@ Subroutines / functions
|
||||
* :c:func:`bitstring_to_list_ab`
|
||||
* :c:func:`fill_h_apply_buffer_no_selection`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cis_sym:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cis_sym()
|
||||
|
||||
|
||||
Calls H_apply on the |HF| determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`generators_bitmask`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`h_apply_buffer_allocated`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`i_bitmask_gen`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`psi_det_generators`
|
||||
* :c:data:`psi_det_generators`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`build_fock_tmp`
|
||||
* :c:func:`copy_h_apply_buffer_to_wf`
|
||||
* :c:func:`dsort`
|
||||
* :c:func:`h_apply_cis_sym_diexc`
|
||||
* :c:func:`h_apply_cis_sym_monoexc`
|
||||
* :c:func:`make_s2_eigenfunction`
|
||||
* :c:func:`wall_time`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`psi_occ_pattern`
|
||||
* :c:data:`c0_weight`
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`psi_det_sorted_bit`
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`psi_det_sorted_bit`
|
||||
* :c:data:`psi_occ_pattern`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cis_sym_diexc:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cis_sym_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cis_sym`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cis_sym_diexcp`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cis_sym_diexcorg:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cis_sym_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
||||
|
||||
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cis_sym_diexcp`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`bitstring_to_list_ab`
|
||||
* :c:func:`connected_to_hf`
|
||||
* :c:func:`fill_h_apply_buffer_no_selection`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cis_sym_diexcp:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cis_sym_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cis_sym_diexc`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cis_sym_diexcorg`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cis_sym_monoexc:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cis_sym_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in )
|
||||
|
||||
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cis_sym`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`bitstring_to_list_ab`
|
||||
* :c:func:`connected_to_hf`
|
||||
* :c:func:`fill_h_apply_buffer_no_selection`
|
||||
|
||||
|
@ -65,7 +65,7 @@ Subroutines / functions
|
||||
.. c:function:: h_apply_cisd:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
File : :file:`h_apply.irp.f_shell_12`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
@ -127,7 +127,7 @@ Subroutines / functions
|
||||
.. c:function:: h_apply_cisd_diexc:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
File : :file:`h_apply.irp.f_shell_12`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
@ -162,7 +162,7 @@ Subroutines / functions
|
||||
.. c:function:: h_apply_cisd_diexcorg:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
File : :file:`h_apply.irp.f_shell_12`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
@ -201,7 +201,7 @@ Subroutines / functions
|
||||
.. c:function:: h_apply_cisd_diexcp:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
File : :file:`h_apply.irp.f_shell_12`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
@ -236,7 +236,7 @@ Subroutines / functions
|
||||
.. c:function:: h_apply_cisd_monoexc:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
File : :file:`h_apply.irp.f_shell_12`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
@ -271,3 +271,215 @@ Subroutines / functions
|
||||
* :c:func:`bitstring_to_list_ab`
|
||||
* :c:func:`fill_h_apply_buffer_no_selection`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cisd_sym:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_12`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cisd_sym()
|
||||
|
||||
|
||||
Calls H_apply on the |HF| determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`generators_bitmask`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`h_apply_buffer_allocated`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`i_bitmask_gen`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`psi_det_generators`
|
||||
* :c:data:`psi_det_generators`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`build_fock_tmp`
|
||||
* :c:func:`copy_h_apply_buffer_to_wf`
|
||||
* :c:func:`dsort`
|
||||
* :c:func:`h_apply_cisd_sym_diexc`
|
||||
* :c:func:`h_apply_cisd_sym_monoexc`
|
||||
* :c:func:`make_s2_eigenfunction`
|
||||
* :c:func:`wall_time`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`psi_occ_pattern`
|
||||
* :c:data:`c0_weight`
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`psi_det_sorted_bit`
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`psi_det_sorted_bit`
|
||||
* :c:data:`psi_occ_pattern`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cisd_sym_diexc:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_12`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cisd_sym_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cisd_sym`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cisd_sym_diexcp`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cisd_sym_diexcorg:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_12`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cisd_sym_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
||||
|
||||
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cisd_sym_diexcp`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`bitstring_to_list_ab`
|
||||
* :c:func:`connected_to_hf`
|
||||
* :c:func:`fill_h_apply_buffer_no_selection`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cisd_sym_diexcp:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_12`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cisd_sym_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cisd_sym_diexc`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cisd_sym_diexcorg`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cisd_sym_monoexc:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_12`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cisd_sym_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in )
|
||||
|
||||
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cisd_sym`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`bitstring_to_list_ab`
|
||||
* :c:func:`connected_to_hf`
|
||||
* :c:func:`fill_h_apply_buffer_no_selection`
|
||||
|
||||
|
@ -44,6 +44,12 @@ EZFIO parameters
|
||||
|
||||
Default: full_density
|
||||
|
||||
.. option:: normalize_dm
|
||||
|
||||
if .True., then you normalize the no_core_dm to elec_alpha_num - n_core_orb and elec_beta_num - n_core_orb
|
||||
|
||||
Default: True
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
@ -131,6 +137,9 @@ Providers
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`data_one_e_dm_alpha_ao`
|
||||
* :c:data:`data_one_e_dm_beta_ao`
|
||||
* :c:data:`density_for_dft`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
@ -147,6 +156,39 @@ Providers
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_alpha_ao_for_dft_no_core
|
||||
|
||||
|
||||
File : :file:`density_for_dft/density_for_dft.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_alpha_ao_for_dft_no_core (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: one_e_dm_beta_ao_for_dft_no_core (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft_no_core
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_mo_alpha_for_dft_no_core`
|
||||
* :c:data:`one_e_dm_mo_beta_for_dft_no_core`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_average_mo_for_dft
|
||||
|
||||
|
||||
@ -195,6 +237,9 @@ Providers
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`data_one_e_dm_alpha_ao`
|
||||
* :c:data:`data_one_e_dm_beta_ao`
|
||||
* :c:data:`density_for_dft`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
@ -211,6 +256,39 @@ Providers
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_beta_ao_for_dft_no_core
|
||||
|
||||
|
||||
File : :file:`density_for_dft/density_for_dft.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_alpha_ao_for_dft_no_core (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: one_e_dm_beta_ao_for_dft_no_core (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft_no_core
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_mo_alpha_for_dft_no_core`
|
||||
* :c:data:`one_e_dm_mo_beta_for_dft_no_core`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_mo_alpha_for_dft
|
||||
|
||||
|
||||
@ -228,14 +306,18 @@ Providers
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`damping_for_rs_dft`
|
||||
* :c:data:`data_one_e_dm_alpha_mo`
|
||||
* :c:data:`density_for_dft`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_core_orb`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`no_core_density`
|
||||
* :c:data:`normalize_dm`
|
||||
* :c:data:`one_body_dm_mo_alpha_one_det`
|
||||
* :c:data:`one_e_dm_mo_alpha`
|
||||
* :c:data:`one_e_dm_mo_alpha_average`
|
||||
@ -246,12 +328,44 @@ Providers
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
* :c:data:`one_e_dm_mo_alpha_for_dft_no_core`
|
||||
* :c:data:`one_e_dm_mo_for_dft`
|
||||
* :c:data:`psi_dft_energy_kinetic`
|
||||
* :c:data:`trace_v_xc`
|
||||
* :c:data:`trace_v_xc_new`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_mo_alpha_for_dft_no_core
|
||||
|
||||
|
||||
File : :file:`density_for_dft/density_for_dft.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_mo_alpha_for_dft_no_core (mo_num,mo_num,N_states)
|
||||
|
||||
|
||||
density matrix for alpha electrons in the MO basis without the core orbitals
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_core_orb`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_mo_alpha_for_dft`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft_no_core`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_mo_beta_for_dft
|
||||
|
||||
|
||||
@ -269,14 +383,18 @@ Providers
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`damping_for_rs_dft`
|
||||
* :c:data:`data_one_e_dm_beta_mo`
|
||||
* :c:data:`density_for_dft`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_core_orb`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`no_core_density`
|
||||
* :c:data:`normalize_dm`
|
||||
* :c:data:`one_body_dm_mo_alpha_one_det`
|
||||
* :c:data:`one_e_dm_mo_alpha`
|
||||
* :c:data:`one_e_dm_mo_alpha_average`
|
||||
@ -287,12 +405,44 @@ Providers
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
* :c:data:`one_e_dm_mo_beta_for_dft_no_core`
|
||||
* :c:data:`one_e_dm_mo_for_dft`
|
||||
* :c:data:`psi_dft_energy_kinetic`
|
||||
* :c:data:`trace_v_xc`
|
||||
* :c:data:`trace_v_xc_new`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_mo_beta_for_dft_no_core
|
||||
|
||||
|
||||
File : :file:`density_for_dft/density_for_dft.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_mo_beta_for_dft_no_core (mo_num,mo_num,N_states)
|
||||
|
||||
|
||||
density matrix for beta electrons in the MO basis without the core orbitals
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_core_orb`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_mo_beta_for_dft`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft_no_core`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_mo_for_dft
|
||||
|
||||
|
||||
|
@ -71,7 +71,7 @@ EZFIO parameters
|
||||
|
||||
Thresholds on generators (fraction of the square of the norm)
|
||||
|
||||
Default: 0.99
|
||||
Default: 0.999
|
||||
|
||||
.. option:: n_int
|
||||
|
||||
@ -119,6 +119,18 @@ EZFIO parameters
|
||||
Weight of the states in state-average calculations.
|
||||
|
||||
|
||||
.. option:: thresh_sym
|
||||
|
||||
Thresholds to check if a determinant is connected with HF
|
||||
|
||||
Default: 1.e-15
|
||||
|
||||
.. option:: pseudo_sym
|
||||
|
||||
If |true|, discard any Slater determinants with an interaction smaller than thresh_sym with HF.
|
||||
|
||||
Default: False
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
@ -3971,6 +3983,37 @@ Subroutines / functions
|
||||
* :c:func:`debug_det`
|
||||
|
||||
|
||||
.. c:function:: connected_to_hf:
|
||||
|
||||
|
||||
File : :file:`determinants/slater_rules.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine connected_to_hf(key_i,yes_no)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`thresh_sym`
|
||||
* :c:data:`ref_bitmask`
|
||||
* :c:data:`mo_one_e_integrals`
|
||||
* :c:data:`n_int`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`get_excitation_degree`
|
||||
* :c:func:`get_single_excitation`
|
||||
* :c:func:`i_h_j`
|
||||
|
||||
|
||||
.. c:function:: connected_to_ref:
|
||||
|
||||
|
||||
@ -5367,6 +5410,7 @@ Subroutines / functions
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`connected_to_hf`
|
||||
* :c:data:`degree_max_generators`
|
||||
* :c:func:`diag_h_mat_elem_fock`
|
||||
* :c:func:`example_determinants`
|
||||
@ -5699,6 +5743,7 @@ Subroutines / functions
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`connected_to_hf`
|
||||
* :c:func:`diag_h_mat_elem_fock`
|
||||
* :c:func:`get_excitation`
|
||||
* :c:func:`i_h_j`
|
||||
@ -5866,6 +5911,7 @@ Subroutines / functions
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`coef_hf_selector`
|
||||
* :c:func:`connected_to_hf`
|
||||
* :c:func:`example_determinants`
|
||||
* :c:func:`get_d0`
|
||||
* :c:func:`get_d1`
|
||||
|
@ -344,6 +344,94 @@ Providers
|
||||
* :c:data:`mos_lapl_in_r_array`
|
||||
|
||||
|
||||
.. c:var:: elec_alpha_num_grid_becke
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_alpha_at_r (n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_dm_beta_at_r (n_points_final_grid,N_states)
|
||||
double precision, allocatable :: elec_beta_num_grid_becke (N_states)
|
||||
double precision, allocatable :: elec_alpha_num_grid_becke (N_states)
|
||||
|
||||
|
||||
one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate)
|
||||
one_e_dm_beta_at_r(i,istate) = n_beta(r_i,istate)
|
||||
where r_i is the ith point of the grid and istate is the state number
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_sr_vc_alpha_lda_w`
|
||||
* :c:data:`aos_sr_vxc_alpha_lda_w`
|
||||
* :c:data:`aos_vc_alpha_lda_w`
|
||||
* :c:data:`aos_vxc_alpha_lda_w`
|
||||
* :c:data:`energy_c_lda`
|
||||
* :c:data:`energy_c_sr_lda`
|
||||
* :c:data:`energy_sr_x_lda`
|
||||
* :c:data:`energy_x_lda`
|
||||
* :c:data:`energy_x_sr_lda`
|
||||
|
||||
|
||||
.. c:var:: elec_beta_num_grid_becke
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_alpha_at_r (n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_dm_beta_at_r (n_points_final_grid,N_states)
|
||||
double precision, allocatable :: elec_beta_num_grid_becke (N_states)
|
||||
double precision, allocatable :: elec_alpha_num_grid_becke (N_states)
|
||||
|
||||
|
||||
one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate)
|
||||
one_e_dm_beta_at_r(i,istate) = n_beta(r_i,istate)
|
||||
where r_i is the ith point of the grid and istate is the state number
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_sr_vc_alpha_lda_w`
|
||||
* :c:data:`aos_sr_vxc_alpha_lda_w`
|
||||
* :c:data:`aos_vc_alpha_lda_w`
|
||||
* :c:data:`aos_vxc_alpha_lda_w`
|
||||
* :c:data:`energy_c_lda`
|
||||
* :c:data:`energy_c_sr_lda`
|
||||
* :c:data:`energy_sr_x_lda`
|
||||
* :c:data:`energy_x_lda`
|
||||
* :c:data:`energy_x_sr_lda`
|
||||
|
||||
|
||||
.. c:var:: mos_grad_in_r_array
|
||||
|
||||
|
||||
@ -467,6 +555,8 @@ Providers
|
||||
|
||||
double precision, allocatable :: one_e_dm_alpha_at_r (n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_dm_beta_at_r (n_points_final_grid,N_states)
|
||||
double precision, allocatable :: elec_beta_num_grid_becke (N_states)
|
||||
double precision, allocatable :: elec_alpha_num_grid_becke (N_states)
|
||||
|
||||
|
||||
one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate)
|
||||
@ -628,6 +718,8 @@ Providers
|
||||
|
||||
double precision, allocatable :: one_e_dm_alpha_at_r (n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_dm_beta_at_r (n_points_final_grid,N_states)
|
||||
double precision, allocatable :: elec_beta_num_grid_becke (N_states)
|
||||
double precision, allocatable :: elec_alpha_num_grid_becke (N_states)
|
||||
|
||||
|
||||
one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate)
|
||||
@ -688,6 +780,66 @@ Providers
|
||||
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_no_core_and_grad_alpha_in_r
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_no_core_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_dm_no_core_and_grad_beta_in_r (4,n_points_final_grid,N_states)
|
||||
|
||||
|
||||
one_e_dm_no_core_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) without core orbitals
|
||||
one_e_dm_no_core_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) without core orbitals
|
||||
one_e_dm_no_core_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) without core orbitals
|
||||
one_e_dm_no_core_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) without core orbitals
|
||||
where r_i is the ith point of the grid and istate is the state number
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft_no_core`
|
||||
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_no_core_and_grad_beta_in_r
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_no_core_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_dm_no_core_and_grad_beta_in_r (4,n_points_final_grid,N_states)
|
||||
|
||||
|
||||
one_e_dm_no_core_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) without core orbitals
|
||||
one_e_dm_no_core_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) without core orbitals
|
||||
one_e_dm_no_core_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) without core orbitals
|
||||
one_e_dm_no_core_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) without core orbitals
|
||||
where r_i is the ith point of the grid and istate is the state number
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft_no_core`
|
||||
|
||||
|
||||
|
||||
.. c:var:: one_e_grad_2_dm_alpha_at_r
|
||||
|
||||
|
||||
@ -784,6 +936,55 @@ Providers
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: dens_grad_a_b_no_core_and_aos_grad_aos_at_r:
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine dens_grad_a_b_no_core_and_aos_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, aos_array, grad_aos_array)
|
||||
|
||||
|
||||
input:
|
||||
|
||||
* r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
||||
|
||||
output:
|
||||
|
||||
* dm_a = alpha density evaluated at r without the core orbitals
|
||||
* dm_b = beta density evaluated at r without the core orbitals
|
||||
* aos_array(i) = ao(i) evaluated at r without the core orbitals
|
||||
* grad_dm_a(1) = X gradient of the alpha density evaluated in r without the core orbitals
|
||||
* grad_dm_a(1) = X gradient of the beta density evaluated in r without the core orbitals
|
||||
* grad_aos_array(1) = X gradient of the aos(i) evaluated at r
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft_no_core`
|
||||
* :c:data:`n_states`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`dsymv`
|
||||
* :c:func:`give_all_aos_and_grad_at_r`
|
||||
|
||||
|
||||
.. c:function:: density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r:
|
||||
|
||||
|
||||
@ -905,3 +1106,35 @@ Subroutines / functions
|
||||
* :c:func:`dgemv`
|
||||
* :c:func:`give_all_aos_at_r`
|
||||
|
||||
|
||||
.. c:function:: dm_dft_alpha_beta_no_core_at_r:
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine dm_dft_alpha_beta_no_core_at_r(r,dm_a,dm_b)
|
||||
|
||||
|
||||
input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
||||
output : dm_a = alpha density evaluated at r(3) without the core orbitals
|
||||
output : dm_b = beta density evaluated at r(3) without the core orbitals
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft_no_core`
|
||||
* :c:data:`n_states`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`dgemv`
|
||||
* :c:func:`give_all_aos_at_r`
|
||||
|
||||
|
@ -387,320 +387,6 @@ Providers
|
||||
* :c:data:`energy_x_sr_pbe`
|
||||
|
||||
|
||||
.. c:var:: potential_sr_c_alpha_ao_lda
|
||||
|
||||
|
||||
File : :file:`dft_utils_one_e/sr_pot_ao_lda.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_sr_c_alpha_ao_lda (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_c_beta_ao_lda (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
short range correlation alpha/beta potentials with LDA functional on the |AO| basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_sr_vc_alpha_lda_w`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_states`
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_sr_c_alpha_ao_pbe
|
||||
|
||||
|
||||
File : :file:`dft_utils_one_e/sr_pot_ao_pbe.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_sr_x_alpha_ao_pbe (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_x_beta_ao_pbe (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_c_alpha_ao_pbe (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_c_beta_ao_pbe (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`pot_sr_grad_x_alpha_ao_pbe`
|
||||
* :c:data:`pot_sr_scal_x_alpha_ao_pbe`
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_sr_c_beta_ao_lda
|
||||
|
||||
|
||||
File : :file:`dft_utils_one_e/sr_pot_ao_lda.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_sr_c_alpha_ao_lda (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_c_beta_ao_lda (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
short range correlation alpha/beta potentials with LDA functional on the |AO| basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_sr_vc_alpha_lda_w`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_states`
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_sr_c_beta_ao_pbe
|
||||
|
||||
|
||||
File : :file:`dft_utils_one_e/sr_pot_ao_pbe.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_sr_x_alpha_ao_pbe (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_x_beta_ao_pbe (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_c_alpha_ao_pbe (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_c_beta_ao_pbe (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`pot_sr_grad_x_alpha_ao_pbe`
|
||||
* :c:data:`pot_sr_scal_x_alpha_ao_pbe`
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_sr_x_alpha_ao_lda
|
||||
|
||||
|
||||
File : :file:`dft_utils_one_e/sr_pot_ao_lda.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_sr_x_alpha_ao_lda (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_x_beta_ao_lda (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
short range exchange alpha/beta potentials with LDA functional on the |AO| basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_sr_vc_alpha_lda_w`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_states`
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_sr_x_alpha_ao_pbe
|
||||
|
||||
|
||||
File : :file:`dft_utils_one_e/sr_pot_ao_pbe.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_sr_x_alpha_ao_pbe (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_x_beta_ao_pbe (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_c_alpha_ao_pbe (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_c_beta_ao_pbe (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`pot_sr_grad_x_alpha_ao_pbe`
|
||||
* :c:data:`pot_sr_scal_x_alpha_ao_pbe`
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_sr_x_beta_ao_lda
|
||||
|
||||
|
||||
File : :file:`dft_utils_one_e/sr_pot_ao_lda.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_sr_x_alpha_ao_lda (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_x_beta_ao_lda (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
short range exchange alpha/beta potentials with LDA functional on the |AO| basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_sr_vc_alpha_lda_w`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_states`
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_sr_x_beta_ao_pbe
|
||||
|
||||
|
||||
File : :file:`dft_utils_one_e/sr_pot_ao_pbe.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_sr_x_alpha_ao_pbe (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_x_beta_ao_pbe (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_c_alpha_ao_pbe (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_c_beta_ao_pbe (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`pot_sr_grad_x_alpha_ao_pbe`
|
||||
* :c:data:`pot_sr_scal_x_alpha_ao_pbe`
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_sr_xc_alpha_ao_lda
|
||||
|
||||
|
||||
File : :file:`dft_utils_one_e/sr_pot_ao_lda_smashed.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_sr_xc_alpha_ao_lda (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_xc_beta_ao_lda (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_sr_vxc_alpha_lda_w`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_states`
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_sr_xc_alpha_ao_pbe
|
||||
|
||||
|
||||
File : :file:`dft_utils_one_e/sr_pot_ao_pbe_smashed.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_sr_xc_alpha_ao_pbe (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_xc_beta_ao_pbe (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`pot_sr_grad_xc_alpha_ao_pbe`
|
||||
* :c:data:`pot_sr_scal_xc_alpha_ao_pbe`
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_sr_xc_beta_ao_lda
|
||||
|
||||
|
||||
File : :file:`dft_utils_one_e/sr_pot_ao_lda_smashed.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_sr_xc_alpha_ao_lda (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_xc_beta_ao_lda (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_sr_vxc_alpha_lda_w`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_states`
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_sr_xc_beta_ao_pbe
|
||||
|
||||
|
||||
File : :file:`dft_utils_one_e/sr_pot_ao_pbe_smashed.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_sr_xc_alpha_ao_pbe (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_sr_xc_beta_ao_pbe (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`pot_sr_grad_xc_alpha_ao_pbe`
|
||||
* :c:data:`pot_sr_scal_xc_alpha_ao_pbe`
|
||||
|
||||
|
||||
|
||||
.. c:var:: psi_dft_energy_h_core
|
||||
|
||||
|
||||
|
@ -58,7 +58,9 @@ Providers
|
||||
* :c:data:`correlation_energy_ratio_max`
|
||||
* :c:data:`data_energy_proj`
|
||||
* :c:data:`data_energy_var`
|
||||
* :c:data:`data_one_e_dm_alpha_ao`
|
||||
* :c:data:`data_one_e_dm_alpha_mo`
|
||||
* :c:data:`data_one_e_dm_beta_ao`
|
||||
* :c:data:`data_one_e_dm_beta_mo`
|
||||
* :c:data:`davidson_sze_max`
|
||||
* :c:data:`disk_access_nuclear_repulsion`
|
||||
@ -131,6 +133,7 @@ Providers
|
||||
* :c:data:`pseudo_lmax`
|
||||
* :c:data:`pseudo_n_k`
|
||||
* :c:data:`pseudo_n_kl`
|
||||
* :c:data:`pseudo_sym`
|
||||
* :c:data:`pseudo_v_k`
|
||||
* :c:data:`pseudo_v_kl`
|
||||
* :c:data:`psi_coef`
|
||||
@ -146,6 +149,7 @@ Providers
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`thresh_scf`
|
||||
* :c:data:`thresh_sym`
|
||||
* :c:data:`threshold_davidson`
|
||||
* :c:data:`threshold_diis`
|
||||
* :c:data:`threshold_generators`
|
||||
@ -219,7 +223,9 @@ Providers
|
||||
* :c:data:`correlation_energy_ratio_max`
|
||||
* :c:data:`data_energy_proj`
|
||||
* :c:data:`data_energy_var`
|
||||
* :c:data:`data_one_e_dm_alpha_ao`
|
||||
* :c:data:`data_one_e_dm_alpha_mo`
|
||||
* :c:data:`data_one_e_dm_beta_ao`
|
||||
* :c:data:`data_one_e_dm_beta_mo`
|
||||
* :c:data:`davidson_sze_max`
|
||||
* :c:data:`disk_access_nuclear_repulsion`
|
||||
@ -281,6 +287,7 @@ Providers
|
||||
* :c:data:`pseudo_lmax`
|
||||
* :c:data:`pseudo_n_k`
|
||||
* :c:data:`pseudo_n_kl`
|
||||
* :c:data:`pseudo_sym`
|
||||
* :c:data:`pseudo_v_k`
|
||||
* :c:data:`pseudo_v_kl`
|
||||
* :c:data:`pt2_iterations`
|
||||
@ -292,6 +299,7 @@ Providers
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`thresh_scf`
|
||||
* :c:data:`thresh_sym`
|
||||
* :c:data:`threshold_davidson`
|
||||
* :c:data:`threshold_diis`
|
||||
* :c:data:`threshold_generators`
|
||||
@ -330,7 +338,9 @@ Providers
|
||||
* :c:data:`correlation_energy_ratio_max`
|
||||
* :c:data:`data_energy_proj`
|
||||
* :c:data:`data_energy_var`
|
||||
* :c:data:`data_one_e_dm_alpha_ao`
|
||||
* :c:data:`data_one_e_dm_alpha_mo`
|
||||
* :c:data:`data_one_e_dm_beta_ao`
|
||||
* :c:data:`data_one_e_dm_beta_mo`
|
||||
* :c:data:`davidson_sze_max`
|
||||
* :c:data:`disk_access_nuclear_repulsion`
|
||||
@ -392,6 +402,7 @@ Providers
|
||||
* :c:data:`pseudo_lmax`
|
||||
* :c:data:`pseudo_n_k`
|
||||
* :c:data:`pseudo_n_kl`
|
||||
* :c:data:`pseudo_sym`
|
||||
* :c:data:`pseudo_v_k`
|
||||
* :c:data:`pseudo_v_kl`
|
||||
* :c:data:`pt2_iterations`
|
||||
@ -403,6 +414,7 @@ Providers
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`thresh_scf`
|
||||
* :c:data:`thresh_sym`
|
||||
* :c:data:`threshold_davidson`
|
||||
* :c:data:`threshold_diis`
|
||||
* :c:data:`threshold_generators`
|
||||
@ -673,7 +685,9 @@ Subroutines / functions
|
||||
* :c:func:`damping_scf`
|
||||
* :c:data:`data_energy_proj`
|
||||
* :c:data:`data_energy_var`
|
||||
* :c:data:`data_one_e_dm_alpha_ao`
|
||||
* :c:data:`data_one_e_dm_alpha_mo`
|
||||
* :c:data:`data_one_e_dm_beta_ao`
|
||||
* :c:data:`data_one_e_dm_beta_mo`
|
||||
* :c:func:`davidson_diag_hjj_sjj`
|
||||
* :c:data:`davidson_sze_max`
|
||||
@ -740,6 +754,7 @@ Subroutines / functions
|
||||
* :c:data:`pseudo_lmax`
|
||||
* :c:data:`pseudo_n_k`
|
||||
* :c:data:`pseudo_n_kl`
|
||||
* :c:data:`pseudo_sym`
|
||||
* :c:data:`pseudo_v_k`
|
||||
* :c:data:`pseudo_v_kl`
|
||||
* :c:data:`pt2_iterations`
|
||||
@ -752,6 +767,7 @@ Subroutines / functions
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`thresh_scf`
|
||||
* :c:data:`thresh_sym`
|
||||
* :c:data:`threshold_davidson`
|
||||
* :c:data:`threshold_diis`
|
||||
* :c:data:`threshold_generators`
|
||||
|
@ -51,6 +51,7 @@ Programs
|
||||
--------
|
||||
|
||||
* :ref:`scf`
|
||||
* :ref:`test`
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
@ -80,9 +80,9 @@ Providers
|
||||
|
||||
Molecular orbital coefficients on |AO| basis set
|
||||
|
||||
mo_coef(i,j) = coefficient of the i-th |AO| on the jth mo
|
||||
mo_coef(i,j) = coefficient of the i-th |AO| on the jth |MO|
|
||||
|
||||
mo_label : Label characterizing the MOS (local, canonical, natural, etc)
|
||||
mo_label : Label characterizing the |MOs| (local, canonical, natural, etc)
|
||||
|
||||
Needs:
|
||||
|
||||
@ -286,7 +286,6 @@ Providers
|
||||
* :c:data:`fps_spf_matrix_mo`
|
||||
* :c:data:`full_ijkl_bitmask`
|
||||
* :c:data:`int_erf_3_index`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`mo_class`
|
||||
* :c:data:`mo_coef`
|
||||
@ -762,8 +761,11 @@ Subroutines / functions
|
||||
* :c:func:`hcore_guess`
|
||||
* :c:func:`huckel_guess`
|
||||
* :c:func:`roothaan_hall_scf`
|
||||
* :c:func:`rotate_mos`
|
||||
* :c:func:`save_natural_mos`
|
||||
* :c:func:`save_ortho_mos`
|
||||
* :c:func:`sort_by_fock_energies`
|
||||
* :c:func:`swap_mos`
|
||||
|
||||
Calls:
|
||||
|
||||
|
@ -74,7 +74,9 @@ Providers
|
||||
* :c:data:`correlation_energy_ratio_max`
|
||||
* :c:data:`data_energy_proj`
|
||||
* :c:data:`data_energy_var`
|
||||
* :c:data:`data_one_e_dm_alpha_ao`
|
||||
* :c:data:`data_one_e_dm_alpha_mo`
|
||||
* :c:data:`data_one_e_dm_beta_ao`
|
||||
* :c:data:`data_one_e_dm_beta_mo`
|
||||
* :c:data:`davidson_sze_max`
|
||||
* :c:data:`disk_access_nuclear_repulsion`
|
||||
@ -152,6 +154,7 @@ Providers
|
||||
* :c:data:`pseudo_lmax`
|
||||
* :c:data:`pseudo_n_k`
|
||||
* :c:data:`pseudo_n_kl`
|
||||
* :c:data:`pseudo_sym`
|
||||
* :c:data:`pseudo_v_k`
|
||||
* :c:data:`pseudo_v_kl`
|
||||
* :c:data:`psi_cas`
|
||||
@ -174,6 +177,7 @@ Providers
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`thresh_scf`
|
||||
* :c:data:`thresh_sym`
|
||||
* :c:data:`threshold_davidson`
|
||||
* :c:data:`threshold_diis`
|
||||
* :c:data:`threshold_generators`
|
||||
|
@ -526,7 +526,7 @@ Providers
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: slater_bragg_radii (100)
|
||||
double precision, allocatable :: slater_bragg_radii (0:100)
|
||||
|
||||
|
||||
atomic radii in Angstrom defined in table I of JCP 41, 3199 (1964) Slater
|
||||
@ -604,7 +604,7 @@ Providers
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: slater_bragg_radii_ua (100)
|
||||
double precision, allocatable :: slater_bragg_radii_ua (0:100)
|
||||
|
||||
|
||||
|
||||
|
@ -165,7 +165,7 @@ Providers
|
||||
double precision, allocatable :: eigenvectors_fock_matrix_mo (ao_num,mo_num)
|
||||
|
||||
|
||||
Eigenvectors of the Fock matrix in the MO basis obtained with level shift.
|
||||
Eigenvectors of the Fock matrix in the |MO| basis obtained with level shift.
|
||||
|
||||
Needs:
|
||||
|
||||
|
@ -22,9 +22,12 @@ Programs
|
||||
* :ref:`print_ci_vectors`
|
||||
* :ref:`print_e_conv`
|
||||
* :ref:`print_wf`
|
||||
* :ref:`rotate_mos`
|
||||
* :ref:`save_natorb`
|
||||
* :ref:`save_one_e_dm`
|
||||
* :ref:`save_ortho_mos`
|
||||
* :ref:`sort_by_fock_energies`
|
||||
* :ref:`swap_mos`
|
||||
* :ref:`write_integrals_erf`
|
||||
|
||||
Subroutines / functions
|
||||
@ -115,6 +118,7 @@ Subroutines / functions
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_ao_alpha`
|
||||
* :c:data:`one_e_dm_mo_alpha`
|
||||
|
||||
Called by:
|
||||
@ -129,6 +133,8 @@ Subroutines / functions
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ezfio_set_aux_quantities_data_one_e_dm_alpha_ao`
|
||||
* :c:func:`ezfio_set_aux_quantities_data_one_e_dm_alpha_mo`
|
||||
* :c:func:`ezfio_set_aux_quantities_data_one_e_dm_beta_ao`
|
||||
* :c:func:`ezfio_set_aux_quantities_data_one_e_dm_beta_mo`
|
||||
|
||||
|
@ -997,6 +997,7 @@ Subroutines / functions
|
||||
* :c:func:`make_selection_buffer_s2`
|
||||
* :c:data:`psi_det_sorted`
|
||||
* :c:func:`reorder_core_orb`
|
||||
* :c:func:`sort_by_fock_energies`
|
||||
* :c:func:`sort_selection_buffer`
|
||||
|
||||
Calls:
|
||||
|
@ -168,7 +168,9 @@ Index of Providers
|
||||
* :c:data:`damping_for_rs_dft`
|
||||
* :c:data:`data_energy_proj`
|
||||
* :c:data:`data_energy_var`
|
||||
* :c:data:`data_one_e_dm_alpha_ao`
|
||||
* :c:data:`data_one_e_dm_alpha_mo`
|
||||
* :c:data:`data_one_e_dm_beta_ao`
|
||||
* :c:data:`data_one_e_dm_beta_mo`
|
||||
* :c:data:`davidson_criterion`
|
||||
* :c:data:`davidson_sze_max`
|
||||
@ -214,7 +216,9 @@ Index of Providers
|
||||
* :c:data:`eigenvectors_fock_matrix_ao`
|
||||
* :c:data:`eigenvectors_fock_matrix_mo`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`elec_alpha_num_grid_becke`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`elec_beta_num_grid_becke`
|
||||
* :c:data:`elec_num`
|
||||
* :c:data:`elec_num_tab`
|
||||
* :c:data:`element_mass`
|
||||
@ -351,6 +355,7 @@ Index of Providers
|
||||
* :c:data:`list_del`
|
||||
* :c:data:`list_del_reverse`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`list_inact_act`
|
||||
* :c:data:`list_inact_reverse`
|
||||
* :c:data:`list_virt`
|
||||
* :c:data:`list_virt_reverse`
|
||||
@ -441,6 +446,7 @@ Index of Providers
|
||||
* :c:data:`n_double_selectors`
|
||||
* :c:data:`n_generators_bitmask`
|
||||
* :c:data:`n_generators_bitmask_restart`
|
||||
* :c:data:`n_inact_act_orb`
|
||||
* :c:data:`n_inact_orb`
|
||||
* :c:data:`n_inact_orb_allocate`
|
||||
* :c:data:`n_int`
|
||||
@ -463,6 +469,7 @@ Index of Providers
|
||||
* :c:data:`no_ivvv_integrals`
|
||||
* :c:data:`no_vvv_integrals`
|
||||
* :c:data:`no_vvvv_integrals`
|
||||
* :c:data:`normalize_dm`
|
||||
* :c:data:`nproc`
|
||||
* :c:data:`nthreads_davidson`
|
||||
* :c:data:`nthreads_pt2`
|
||||
@ -487,6 +494,7 @@ Index of Providers
|
||||
* :c:data:`one_body_dm_mo_alpha_one_det`
|
||||
* :c:data:`one_body_dm_mo_beta_one_det`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft_no_core`
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_alpha_in_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
@ -495,6 +503,7 @@ Index of Providers
|
||||
* :c:data:`one_e_dm_ao_beta`
|
||||
* :c:data:`one_e_dm_average_mo_for_dft`
|
||||
* :c:data:`one_e_dm_beta_ao_for_dft`
|
||||
* :c:data:`one_e_dm_beta_ao_for_dft_no_core`
|
||||
* :c:data:`one_e_dm_beta_at_r`
|
||||
* :c:data:`one_e_dm_beta_in_r`
|
||||
* :c:data:`one_e_dm_dagger_mo_spin_index`
|
||||
@ -502,12 +511,16 @@ Index of Providers
|
||||
* :c:data:`one_e_dm_mo_alpha`
|
||||
* :c:data:`one_e_dm_mo_alpha_average`
|
||||
* :c:data:`one_e_dm_mo_alpha_for_dft`
|
||||
* :c:data:`one_e_dm_mo_alpha_for_dft_no_core`
|
||||
* :c:data:`one_e_dm_mo_beta`
|
||||
* :c:data:`one_e_dm_mo_beta_average`
|
||||
* :c:data:`one_e_dm_mo_beta_for_dft`
|
||||
* :c:data:`one_e_dm_mo_beta_for_dft_no_core`
|
||||
* :c:data:`one_e_dm_mo_diff`
|
||||
* :c:data:`one_e_dm_mo_for_dft`
|
||||
* :c:data:`one_e_dm_mo_spin_index`
|
||||
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
|
||||
* :c:data:`one_e_dm_no_core_and_grad_beta_in_r`
|
||||
* :c:data:`one_e_energy`
|
||||
* :c:data:`one_e_grad_2_dm_alpha_at_r`
|
||||
* :c:data:`one_e_grad_2_dm_beta_at_r`
|
||||
@ -556,18 +569,6 @@ Index of Providers
|
||||
* :c:data:`potential_c_beta_ao_sr_lda`
|
||||
* :c:data:`potential_c_beta_ao_sr_pbe`
|
||||
* :c:data:`potential_c_beta_mo`
|
||||
* :c:data:`potential_sr_c_alpha_ao_lda`
|
||||
* :c:data:`potential_sr_c_alpha_ao_pbe`
|
||||
* :c:data:`potential_sr_c_beta_ao_lda`
|
||||
* :c:data:`potential_sr_c_beta_ao_pbe`
|
||||
* :c:data:`potential_sr_x_alpha_ao_lda`
|
||||
* :c:data:`potential_sr_x_alpha_ao_pbe`
|
||||
* :c:data:`potential_sr_x_beta_ao_lda`
|
||||
* :c:data:`potential_sr_x_beta_ao_pbe`
|
||||
* :c:data:`potential_sr_xc_alpha_ao_lda`
|
||||
* :c:data:`potential_sr_xc_alpha_ao_pbe`
|
||||
* :c:data:`potential_sr_xc_beta_ao_lda`
|
||||
* :c:data:`potential_sr_xc_beta_ao_pbe`
|
||||
* :c:data:`potential_x_alpha_ao`
|
||||
* :c:data:`potential_x_alpha_ao_lda`
|
||||
* :c:data:`potential_x_alpha_ao_none`
|
||||
@ -609,6 +610,7 @@ Index of Providers
|
||||
* :c:data:`pseudo_n_k_transp`
|
||||
* :c:data:`pseudo_n_kl`
|
||||
* :c:data:`pseudo_n_kl_transp`
|
||||
* :c:data:`pseudo_sym`
|
||||
* :c:data:`pseudo_v_k`
|
||||
* :c:data:`pseudo_v_k_transp`
|
||||
* :c:data:`pseudo_v_kl`
|
||||
@ -679,6 +681,7 @@ Index of Providers
|
||||
* :c:data:`pt2_f`
|
||||
* :c:data:`pt2_iterations`
|
||||
* :c:data:`pt2_j`
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`pt2_max`
|
||||
* :c:data:`pt2_mindetinfirstteeth`
|
||||
* :c:data:`pt2_n_0`
|
||||
@ -773,6 +776,7 @@ Index of Providers
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`theta_angular_integration_lebedev`
|
||||
* :c:data:`thresh_scf`
|
||||
* :c:data:`thresh_sym`
|
||||
* :c:data:`threshold_davidson`
|
||||
* :c:data:`threshold_diis`
|
||||
* :c:data:`threshold_diis_nonzero`
|
||||
@ -891,6 +895,7 @@ Index of Subroutines/Functions
|
||||
* :c:func:`compute_ao_two_e_integrals`
|
||||
* :c:func:`compute_ao_two_e_integrals_erf`
|
||||
* :c:func:`connect_to_taskserver`
|
||||
* :c:func:`connected_to_hf`
|
||||
* :c:func:`connected_to_ref`
|
||||
* :c:func:`connected_to_ref_by_single`
|
||||
* :c:func:`copy_h_apply_buffer_to_wf`
|
||||
@ -925,6 +930,7 @@ Index of Subroutines/Functions
|
||||
* :c:func:`decode_exc`
|
||||
* :c:func:`decode_exc_spin`
|
||||
* :c:func:`delete_selection_buffer`
|
||||
* :c:func:`dens_grad_a_b_no_core_and_aos_grad_aos_at_r`
|
||||
* :c:func:`density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r`
|
||||
* :c:func:`derivative_knowles_function`
|
||||
* :c:func:`det_inf`
|
||||
@ -942,6 +948,7 @@ Index of Subroutines/Functions
|
||||
* :c:func:`disconnect_from_taskserver_state`
|
||||
* :c:func:`dm_dft_alpha_beta_and_all_aos_at_r`
|
||||
* :c:func:`dm_dft_alpha_beta_at_r`
|
||||
* :c:func:`dm_dft_alpha_beta_no_core_at_r`
|
||||
* :c:func:`do_single_excitation`
|
||||
* :c:func:`dpol`
|
||||
* :c:func:`dpold`
|
||||
@ -1093,11 +1100,21 @@ Index of Subroutines/Functions
|
||||
* :c:func:`h_apply_cis_diexcorg`
|
||||
* :c:func:`h_apply_cis_diexcp`
|
||||
* :c:func:`h_apply_cis_monoexc`
|
||||
* :c:func:`h_apply_cis_sym`
|
||||
* :c:func:`h_apply_cis_sym_diexc`
|
||||
* :c:func:`h_apply_cis_sym_diexcorg`
|
||||
* :c:func:`h_apply_cis_sym_diexcp`
|
||||
* :c:func:`h_apply_cis_sym_monoexc`
|
||||
* :c:func:`h_apply_cisd`
|
||||
* :c:func:`h_apply_cisd_diexc`
|
||||
* :c:func:`h_apply_cisd_diexcorg`
|
||||
* :c:func:`h_apply_cisd_diexcp`
|
||||
* :c:func:`h_apply_cisd_monoexc`
|
||||
* :c:func:`h_apply_cisd_sym`
|
||||
* :c:func:`h_apply_cisd_sym_diexc`
|
||||
* :c:func:`h_apply_cisd_sym_diexcorg`
|
||||
* :c:func:`h_apply_cisd_sym_diexcp`
|
||||
* :c:func:`h_apply_cisd_sym_monoexc`
|
||||
* :c:func:`h_s2_u_0_nstates_openmp`
|
||||
* :c:func:`h_s2_u_0_nstates_openmp_work`
|
||||
* :c:func:`h_s2_u_0_nstates_openmp_work_1`
|
||||
@ -1321,6 +1338,7 @@ Index of Subroutines/Functions
|
||||
* :c:func:`rinteg`
|
||||
* :c:func:`rintgauss`
|
||||
* :c:func:`roothaan_hall_scf`
|
||||
* :c:func:`rotate_mos`
|
||||
* :c:func:`routine`
|
||||
* :c:func:`routine_e_conv`
|
||||
* :c:func:`routine_example_psi_det`
|
||||
@ -1369,6 +1387,7 @@ Index of Subroutines/Functions
|
||||
* :c:func:`set_order_big`
|
||||
* :c:func:`single_excitation_wee`
|
||||
* :c:func:`sort`
|
||||
* :c:func:`sort_by_fock_energies`
|
||||
* :c:func:`sort_dets_ab`
|
||||
* :c:func:`sort_dets_ab_v`
|
||||
* :c:func:`sort_dets_ba_v`
|
||||
@ -1384,10 +1403,12 @@ Index of Subroutines/Functions
|
||||
* :c:func:`spot_isinwf`
|
||||
* :c:func:`step_function_becke`
|
||||
* :c:func:`svd`
|
||||
* :c:func:`swap_mos`
|
||||
* :c:func:`switch_qp_run_to_master`
|
||||
* :c:func:`tamiser`
|
||||
* :c:func:`task_done_to_taskserver`
|
||||
* :c:func:`tasks_done_to_taskserver`
|
||||
* :c:func:`test`
|
||||
* :c:func:`testteethbuilding`
|
||||
* :c:func:`total_memory`
|
||||
* :c:func:`two_e_integrals_index`
|
||||
|
@ -60,6 +60,7 @@ fci
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`run_cipsi`
|
||||
* :c:func:`run_slave_cipsi`
|
||||
* :c:func:`run_stochastic_cipsi`
|
||||
|
||||
Touches:
|
||||
@ -75,6 +76,7 @@ fci
|
||||
* :c:data:`n_iter`
|
||||
* :c:data:`psi_occ_pattern`
|
||||
* :c:data:`c0_weight`
|
||||
* :c:data:`distributed_davidson`
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`psi_det_sorted_bit`
|
||||
* :c:data:`psi_det`
|
||||
@ -83,6 +85,9 @@ fci
|
||||
* :c:data:`psi_energy`
|
||||
* :c:data:`psi_occ_pattern`
|
||||
* :c:data:`psi_energy`
|
||||
* :c:data:`pt2_e0_denominator`
|
||||
* :c:data:`pt2_match_weight`
|
||||
* :c:data:`pt2_stoch_istate`
|
||||
* :c:data:`read_wf`
|
||||
* :c:data:`state_average_weight`
|
||||
* :c:data:`threshold_generators`
|
||||
|
@ -9,15 +9,15 @@ save_one_e_dm
|
||||
|
||||
|
||||
|
||||
Program that computes the one body density on the |MO| basis
|
||||
Program that computes the one body density on the |MO| and |AO| basis
|
||||
for $\alpha$ and $\beta$ electrons from the wave function
|
||||
stored in the |EZFIO| directory, and then saves it into the
|
||||
:ref:`module_aux_quantities`.
|
||||
|
||||
Then, the global variable :option:`aux_quantities data_one_e_dm_alpha_mo`
|
||||
and :option:`aux_quantities data_one_e_dm_beta_mo` will automatically
|
||||
read this density in the next calculation. This can be used to perform
|
||||
damping on the density in |RSDFT| calculations (see
|
||||
and :option:`aux_quantities data_one_e_dm_beta_mo` (and the corresponding for |AO|)
|
||||
will automatically ! read this density in the next calculation.
|
||||
This can be used to perform damping on the density in |RSDFT| calculations (see
|
||||
:ref:`module_density_for_dft`).
|
||||
|
||||
Needs:
|
||||
|
@ -53,6 +53,10 @@ Usage
|
||||
|
||||
Uninstall the plugin ``plugin_name``.
|
||||
|
||||
.. option:: update
|
||||
|
||||
Update the repositories of the plugins. Should be followed by a re-compilation.
|
||||
|
||||
.. option:: -n, --name=<plugin_name>
|
||||
|
||||
Create a new plugin named ``plugin_name`` (in local repository by default).
|
||||
|
@ -11,6 +11,29 @@ Automatically finds *n*, the number of core electrons. Calls
|
||||
:math:`n/2` first ones which are set as ``Core``. If pseudo-potentials
|
||||
are used, all the |MOs| are set as ``Active``.
|
||||
|
||||
|
||||
========== ========= ======= =======
|
||||
Range Default Small Large
|
||||
========== ========= ======= =======
|
||||
H -> He 0 0 0
|
||||
Li -> Be 0 0 2
|
||||
B -> Ne 2 2 2
|
||||
Na -> Mg 2 2 10
|
||||
Al -> Ar 10 2 10
|
||||
K -> Ca 10 10 18
|
||||
Sc -> Zn 10 10 18
|
||||
Ga -> Kr 18 10 18
|
||||
Rb -> Sr 18 18 36
|
||||
Y -> Cd 18 18 36
|
||||
In -> Xe 36 18 36
|
||||
Cs -> Ba 36 36 54
|
||||
La -> Hg 36 36 54
|
||||
Tl -> Rn 54 36 54
|
||||
Fr -> Ra 54 54 86
|
||||
Ac -> Cn 54 54 86
|
||||
Nh -> Og 86 54 86
|
||||
========== ========= ======= =======
|
||||
|
||||
For elements on the right of the periodic table, `qp_set_frozen_core`
|
||||
will work as expected. But for elements on the left, a small core will
|
||||
be chosen. For example, a Carbon atom will have 2 core electrons, but a
|
||||
@ -21,11 +44,19 @@ Usage
|
||||
|
||||
.. code:: bash
|
||||
|
||||
qp_set_frozen_core [-q] EZFIO_DIR
|
||||
qp_set_frozen_core [-q|--query] [(-l|-s|--large|--small) EZFIO_DIR
|
||||
|
||||
|
||||
.. option:: -q
|
||||
.. option:: -q, --query
|
||||
|
||||
Prints in the standard output the number of core electrons.
|
||||
|
||||
.. option:: -s, --small
|
||||
|
||||
Use a small core.
|
||||
|
||||
.. option:: -l, --large
|
||||
|
||||
Use a large core.
|
||||
|
||||
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "CIS" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "CIS" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
cis \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "CISD" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "CISD" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
cisd \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "CONFIGURE" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "CONFIGURE" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
configure \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "DIAGONALIZE_H" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "DIAGONALIZE_H" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
diagonalize_h \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "EXCITED_STATES" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "EXCITED_STATES" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
excited_states \- | Quantum Package >
|
||||
.
|
||||
|
20
man/fci.1
20
man/fci.1
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "FCI" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "FCI" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
fci \- | Quantum Package >
|
||||
.
|
||||
@ -98,9 +98,11 @@ Calls:
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.IP \(bu 2
|
||||
\fBrun_stochastic_cipsi()\fP
|
||||
\fBrun_slave_cipsi()\fP
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.IP \(bu 2
|
||||
\fBrun_stochastic_cipsi()\fP
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
@ -121,10 +123,12 @@ Touches:
|
||||
\fBn_iter\fP
|
||||
.IP \(bu 2
|
||||
\fBpsi_occ_pattern\fP
|
||||
.IP \(bu 2
|
||||
\fBc0_weight\fP
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.IP \(bu 2
|
||||
\fBc0_weight\fP
|
||||
\fBdistributed_davidson\fP
|
||||
.IP \(bu 2
|
||||
\fBpsi_coef\fP
|
||||
.IP \(bu 2
|
||||
@ -135,17 +139,23 @@ Touches:
|
||||
\fBpsi_det_size\fP
|
||||
.IP \(bu 2
|
||||
\fBpsi_det_sorted_bit\fP
|
||||
.IP \(bu 2
|
||||
\fBpsi_energy\fP
|
||||
.IP \(bu 2
|
||||
\fBpsi_occ_pattern\fP
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.IP \(bu 2
|
||||
\fBpsi_energy\fP
|
||||
.IP \(bu 2
|
||||
\fBpsi_occ_pattern\fP
|
||||
\fBpt2_e0_denominator\fP
|
||||
.IP \(bu 2
|
||||
\fBpsi_energy\fP
|
||||
\fBpt2_match_weight\fP
|
||||
.IP \(bu 2
|
||||
\fBpt2_stoch_istate\fP
|
||||
.IP \(bu 2
|
||||
\fBread_wf\fP
|
||||
.IP \(bu 2
|
||||
\fBstate_average_weight\fP
|
||||
.IP \(bu 2
|
||||
\fBthreshold_generators\fP
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "FCIDUMP" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "FCIDUMP" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
fcidump \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "FOUR_IDX_TRANSFORM" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "FOUR_IDX_TRANSFORM" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
four_idx_transform \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "INTERFACES" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "INTERFACES" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
interfaces \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "KS_SCF" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "KS_SCF" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
ks_scf \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "MOLDEN" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "MOLDEN" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
molden \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "NATURAL_ORBITALS" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "NATURAL_ORBITALS" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
natural_orbitals \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PLUGINS" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "PLUGINS" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
plugins \- | Quantum Package >
|
||||
.
|
||||
|
87
man/print_ci_vectors.1
Normal file
87
man/print_ci_vectors.1
Normal file
@ -0,0 +1,87 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PRINT_CI_VECTORS" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
print_ci_vectors \- | Quantum Package >
|
||||
.
|
||||
.nr rst2man-indent-level 0
|
||||
.
|
||||
.de1 rstReportMargin
|
||||
\\$1 \\n[an-margin]
|
||||
level \\n[rst2man-indent-level]
|
||||
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
-
|
||||
\\n[rst2man-indent0]
|
||||
\\n[rst2man-indent1]
|
||||
\\n[rst2man-indent2]
|
||||
..
|
||||
.de1 INDENT
|
||||
.\" .rstReportMargin pre:
|
||||
. RS \\$1
|
||||
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
|
||||
. nr rst2man-indent-level +1
|
||||
.\" .rstReportMargin post:
|
||||
..
|
||||
.de UNINDENT
|
||||
. RE
|
||||
.\" indent \\n[an-margin]
|
||||
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.nr rst2man-indent-level -1
|
||||
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||
..
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
Print the ground state wave function stored in the \fI\%EZFIO\fP directory
|
||||
in the intermediate normalization.
|
||||
.sp
|
||||
It also prints a lot of information regarding the excitation
|
||||
operators from the reference determinant ! and a first\-order
|
||||
perturbative analysis of the wave function.
|
||||
.sp
|
||||
If the wave function strongly deviates from the first\-order analysis,
|
||||
something funny is going on :)
|
||||
.sp
|
||||
Needs:
|
||||
.INDENT 0.0
|
||||
.INDENT 2.0
|
||||
.IP \(bu 2
|
||||
\fBread_wf\fP
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
Calls:
|
||||
.INDENT 0.0
|
||||
.INDENT 2.0
|
||||
.IP \(bu 2
|
||||
\fBroutine()\fP
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
Touches:
|
||||
.INDENT 0.0
|
||||
.INDENT 2.0
|
||||
.IP \(bu 2
|
||||
\fBread_wf\fP
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.SH AUTHOR
|
||||
A. Scemama, E. Giner
|
||||
.SH COPYRIGHT
|
||||
2019, A. Scemama, E. Giner
|
||||
.\" Generated by docutils manpage writer.
|
||||
.
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PRINT_E_CONV" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "PRINT_E_CONV" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
print_e_conv \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PRINT_WF" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "PRINT_WF" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
print_wf \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PRINTING" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "PRINTING" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
printing \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PT2" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "PT2" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
pt2 \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_convert_output_to_ezfio \- | Quantum Package >
|
||||
.
|
||||
|
235
man/qp_create_ezfio.1
Normal file
235
man/qp_create_ezfio.1
Normal file
@ -0,0 +1,235 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_CREATE_EZFIO" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_create_ezfio \- | Quantum Package >
|
||||
.
|
||||
.nr rst2man-indent-level 0
|
||||
.
|
||||
.de1 rstReportMargin
|
||||
\\$1 \\n[an-margin]
|
||||
level \\n[rst2man-indent-level]
|
||||
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
-
|
||||
\\n[rst2man-indent0]
|
||||
\\n[rst2man-indent1]
|
||||
\\n[rst2man-indent2]
|
||||
..
|
||||
.de1 INDENT
|
||||
.\" .rstReportMargin pre:
|
||||
. RS \\$1
|
||||
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
|
||||
. nr rst2man-indent-level +1
|
||||
.\" .rstReportMargin post:
|
||||
..
|
||||
.de UNINDENT
|
||||
. RE
|
||||
.\" indent \\n[an-margin]
|
||||
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.nr rst2man-indent-level -1
|
||||
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||
..
|
||||
.sp
|
||||
This command creates an \fI\%EZFIO\fP directory from a standard \fIxyz\fP file or
|
||||
from a \fIz\-matrix\fP file in Gaussian format.
|
||||
.SH USAGE
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
qp_create_ezfio [\-a] \-b <string> [\-c <int>] [\-d <float>]
|
||||
[\-h] [\-m <int>] [\-o EZFIO_DIR] [\-p <string>] [\-x] [\-\-] FILE
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-a, \-\-au
|
||||
If present, input geometry is in atomic units.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-b, \-\-basis=<string>
|
||||
Name of basis set. The basis set is defined as a single string if
|
||||
all the atoms are taken from the same basis set, otherwise specific
|
||||
elements can be defined as follows:
|
||||
.INDENT 7.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
\-b "cc\-pcvdz | H:cc\-pvdz | C:6\-31g"
|
||||
\-b "cc\-pvtz | 1,H:sto\-3g | 3,H:6\-31g"
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
By default, the basis set is obtained from the local database of the.
|
||||
\fIQuantum Package\fP This option is mandatory .
|
||||
.sp
|
||||
If \fB<string>\fP is set to \fBshow\fP, the list of all available basis
|
||||
sets is displayed.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-c, \-\-charge=<int>
|
||||
Total charge of the molecule. Default is 0.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-d, \-\-dummy=<float>
|
||||
Add dummy atoms (X) between atoms when the distance between two atoms
|
||||
is less than x \etimes \esum R_\emathrm{cov}, the covalent radii
|
||||
of the atoms. The default is x=0, so no dummy atom is added.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-h, \-\-help
|
||||
Print the help text and exit
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-m, \-\-multiplicity=<int>
|
||||
Spin multiplicity 2S+1 of the molecule. Default is 1.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-o, \-\-output=EZFIO_DIR
|
||||
Name of the created \fI\%EZFIO\fP directory.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-p <string>, \-\-pseudo=<string>
|
||||
Name of the pseudo\-potential. Follows the same conventions as the basis set.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-x, \-\-cart
|
||||
Compute AOs in the Cartesian basis set (6d, 10f, …)
|
||||
.UNINDENT
|
||||
.SH USING CUSTOM ATOMIC BASIS SETS
|
||||
.sp
|
||||
If a file with the same name as the basis set exists, this file will
|
||||
be read. For example, if the file containing the basis set is named
|
||||
\fBcustom.basis\fP, and the \fIxyz\fP geometry is in \fBmolecule.xyz\fP, the
|
||||
following should be used:
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
qp_create_ezfio \-b custom.basis molecule.xyz
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
Basis set files should be given in \fI\%GAMESS\fP format, where the full
|
||||
names of the atoms are given, and the basis sets for each element are
|
||||
separated by a blank line. Here is an example
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
HYDROGEN
|
||||
S 3
|
||||
1 13.0100000 0.0196850
|
||||
2 1.9620000 0.1379770
|
||||
3 0.4446000 0.4781480
|
||||
S 1
|
||||
1 0.1220000 1.0000000
|
||||
P 1
|
||||
1 0.7270000 1.0000000
|
||||
|
||||
BORON
|
||||
S 8
|
||||
1 4570.0000000 0.0006960
|
||||
2 685.9000000 0.0053530
|
||||
3 156.5000000 0.0271340
|
||||
4 44.4700000 0.1013800
|
||||
5 14.4800000 0.2720550
|
||||
6 5.1310000 0.4484030
|
||||
7 1.8980000 0.2901230
|
||||
8 0.3329000 0.0143220
|
||||
S 8
|
||||
1 4570.0000000 \-0.0001390
|
||||
2 685.9000000 \-0.0010970
|
||||
3 156.5000000 \-0.0054440
|
||||
4 44.4700000 \-0.0219160
|
||||
5 14.4800000 \-0.0597510
|
||||
6 5.1310000 \-0.1387320
|
||||
7 1.8980000 \-0.1314820
|
||||
8 0.3329000 0.5395260
|
||||
S 1
|
||||
1 0.1043000 1.0000000
|
||||
P 3
|
||||
1 6.0010000 0.0354810
|
||||
2 1.2410000 0.1980720
|
||||
3 0.3364000 0.5052300
|
||||
P 1
|
||||
1 0.0953800 1.0000000
|
||||
D 1
|
||||
1 0.3430000 1.0000000
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.SH USING CUSTOM PSEUDO-POTENTIALS
|
||||
.sp
|
||||
As for the basis set, if a file with the same name as the
|
||||
pseudo\-potential exists, this file will be read. For example, if the
|
||||
file containing the custom pseudo\-potential is named \fBcustom.pseudo\fP,
|
||||
the basis set is named \fBcustom.basis\fP, and the \fIxyz\fP geometry is in
|
||||
\fBmolecule.xyz\fP, the following command should be used
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
qp_create_ezfio \-b custom.basis \-p custom.pseudo molecule.xyz
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
Pseudo\-potential files should be given in a format very close to
|
||||
\fI\%GAMESS\fP format. The first line should be formatted as \fB%s GEN %d %d\fP
|
||||
where the first string is the chemical symbol, the first integer is
|
||||
the number of core electrons to be removed and the second integer is
|
||||
LMAX+1 as in \fI\%GAMESS\fP format. The pseudo\-potential for each element are
|
||||
separated by a blank line. Here is an example
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
Ne GEN 2 1
|
||||
3
|
||||
8.00000000 1 10.74945199
|
||||
85.99561593 3 10.19801460
|
||||
\-56.79004456 2 10.18694048
|
||||
1
|
||||
55.11144535 2 12.85042963
|
||||
|
||||
F GEN 2 1
|
||||
3
|
||||
7.00000000 1 11.39210685
|
||||
79.74474797 3 10.74911370
|
||||
\-49.45159098 2 10.45120693
|
||||
1
|
||||
50.25646328 2 11.30345826
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.SH AUTHOR
|
||||
A. Scemama, E. Giner
|
||||
.SH COPYRIGHT
|
||||
2019, A. Scemama, E. Giner
|
||||
.\" Generated by docutils manpage writer.
|
||||
.
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_EDIT" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_EDIT" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_edit \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_EXPORT_AS_TGZ" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_EXPORT_AS_TGZ" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_export_as_tgz \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_PLUGINS" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_PLUGINS" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_plugins \- | Quantum Package >
|
||||
.
|
||||
@ -93,6 +93,11 @@ Uninstall the plugin \fBplugin_name\fP\&.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B update
|
||||
Update the repositories of the plugins. Should be followed by a re\-compilation.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-n, \-\-name=<plugin_name>
|
||||
Create a new plugin named \fBplugin_name\fP (in local repository by default).
|
||||
.UNINDENT
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_RESET" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_RESET" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_reset \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_RUN" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_RUN" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_run \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_SET_FROZEN_CORE" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_SET_FROZEN_CORE" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_set_frozen_core \- | Quantum Package >
|
||||
.
|
||||
@ -35,6 +35,191 @@ Automatically finds \fIn\fP, the number of core electrons. Calls
|
||||
qp_set_mo_class setting all MOs as \fBActive\fP, except the
|
||||
n/2 first ones which are set as \fBCore\fP\&. If pseudo\-potentials
|
||||
are used, all the MOs are set as \fBActive\fP\&.
|
||||
.TS
|
||||
center;
|
||||
|l|l|l|l|.
|
||||
_
|
||||
T{
|
||||
Range
|
||||
T} T{
|
||||
Default
|
||||
T} T{
|
||||
Small
|
||||
T} T{
|
||||
Large
|
||||
T}
|
||||
_
|
||||
T{
|
||||
H \-> He
|
||||
T} T{
|
||||
0
|
||||
T} T{
|
||||
0
|
||||
T} T{
|
||||
0
|
||||
T}
|
||||
_
|
||||
T{
|
||||
Li \-> Be
|
||||
T} T{
|
||||
0
|
||||
T} T{
|
||||
0
|
||||
T} T{
|
||||
2
|
||||
T}
|
||||
_
|
||||
T{
|
||||
B \-> Ne
|
||||
T} T{
|
||||
2
|
||||
T} T{
|
||||
2
|
||||
T} T{
|
||||
2
|
||||
T}
|
||||
_
|
||||
T{
|
||||
Na \-> Mg
|
||||
T} T{
|
||||
2
|
||||
T} T{
|
||||
2
|
||||
T} T{
|
||||
10
|
||||
T}
|
||||
_
|
||||
T{
|
||||
Al \-> Ar
|
||||
T} T{
|
||||
10
|
||||
T} T{
|
||||
2
|
||||
T} T{
|
||||
10
|
||||
T}
|
||||
_
|
||||
T{
|
||||
K \-> Ca
|
||||
T} T{
|
||||
10
|
||||
T} T{
|
||||
10
|
||||
T} T{
|
||||
18
|
||||
T}
|
||||
_
|
||||
T{
|
||||
Sc \-> Zn
|
||||
T} T{
|
||||
10
|
||||
T} T{
|
||||
10
|
||||
T} T{
|
||||
18
|
||||
T}
|
||||
_
|
||||
T{
|
||||
Ga \-> Kr
|
||||
T} T{
|
||||
18
|
||||
T} T{
|
||||
10
|
||||
T} T{
|
||||
18
|
||||
T}
|
||||
_
|
||||
T{
|
||||
Rb \-> Sr
|
||||
T} T{
|
||||
18
|
||||
T} T{
|
||||
18
|
||||
T} T{
|
||||
36
|
||||
T}
|
||||
_
|
||||
T{
|
||||
Y \-> Cd
|
||||
T} T{
|
||||
18
|
||||
T} T{
|
||||
18
|
||||
T} T{
|
||||
36
|
||||
T}
|
||||
_
|
||||
T{
|
||||
In \-> Xe
|
||||
T} T{
|
||||
36
|
||||
T} T{
|
||||
18
|
||||
T} T{
|
||||
36
|
||||
T}
|
||||
_
|
||||
T{
|
||||
Cs \-> Ba
|
||||
T} T{
|
||||
36
|
||||
T} T{
|
||||
36
|
||||
T} T{
|
||||
54
|
||||
T}
|
||||
_
|
||||
T{
|
||||
La \-> Hg
|
||||
T} T{
|
||||
36
|
||||
T} T{
|
||||
36
|
||||
T} T{
|
||||
54
|
||||
T}
|
||||
_
|
||||
T{
|
||||
Tl \-> Rn
|
||||
T} T{
|
||||
54
|
||||
T} T{
|
||||
36
|
||||
T} T{
|
||||
54
|
||||
T}
|
||||
_
|
||||
T{
|
||||
Fr \-> Ra
|
||||
T} T{
|
||||
54
|
||||
T} T{
|
||||
54
|
||||
T} T{
|
||||
86
|
||||
T}
|
||||
_
|
||||
T{
|
||||
Ac \-> Cn
|
||||
T} T{
|
||||
54
|
||||
T} T{
|
||||
54
|
||||
T} T{
|
||||
86
|
||||
T}
|
||||
_
|
||||
T{
|
||||
Nh \-> Og
|
||||
T} T{
|
||||
86
|
||||
T} T{
|
||||
54
|
||||
T} T{
|
||||
86
|
||||
T}
|
||||
_
|
||||
.TE
|
||||
.sp
|
||||
For elements on the right of the periodic table, \fIqp_set_frozen_core\fP
|
||||
will work as expected. But for elements on the left, a small core will
|
||||
@ -46,16 +231,26 @@ Lithium atom will have zero.
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
qp_set_frozen_core [\-q] EZFIO_DIR
|
||||
qp_set_frozen_core [\-q|\-\-query] [(\-l|\-s|\-\-large|\-\-small) EZFIO_DIR
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-q
|
||||
.B \-q, \-\-query
|
||||
Prints in the standard output the number of core electrons.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-s, \-\-small
|
||||
Use a small core.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-l, \-\-large
|
||||
Use a large core.
|
||||
.UNINDENT
|
||||
.SH AUTHOR
|
||||
A. Scemama, E. Giner
|
||||
.SH COPYRIGHT
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_SET_MO_CLASS" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_SET_MO_CLASS" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_set_mo_class \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_STOP" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_STOP" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_stop \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_UPDATE" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_UPDATE" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_update \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QPSH" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "QPSH" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qpsh \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "RS_KS_SCF" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "RS_KS_SCF" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
rs_ks_scf \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "SAVE_NATORB" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "SAVE_NATORB" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
save_natorb \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "SAVE_ONE_E_DM" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "SAVE_ONE_E_DM" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
save_one_e_dm \- | Quantum Package >
|
||||
.
|
||||
@ -32,15 +32,15 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
..
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
Program that computes the one body density on the MO basis
|
||||
Program that computes the one body density on the MO and AO basis
|
||||
for $alpha$ and $beta$ electrons from the wave function
|
||||
stored in the \fI\%EZFIO\fP directory, and then saves it into the
|
||||
module_aux_quantities\&.
|
||||
.sp
|
||||
Then, the global variable \fBaux_quantities data_one_e_dm_alpha_mo\fP
|
||||
and \fBaux_quantities data_one_e_dm_beta_mo\fP will automatically
|
||||
read this density in the next calculation. This can be used to perform
|
||||
damping on the density in RSDFT calculations (see
|
||||
and \fBaux_quantities data_one_e_dm_beta_mo\fP (and the corresponding for AO)
|
||||
will automatically ! read this density in the next calculation.
|
||||
This can be used to perform damping on the density in RSDFT calculations (see
|
||||
module_density_for_dft).
|
||||
.sp
|
||||
Needs:
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "SAVE_ORTHO_MOS" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "SAVE_ORTHO_MOS" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
save_ortho_mos \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "SCF" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "SCF" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
scf \- | Quantum Package >
|
||||
.
|
||||
|
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "WRITE_INTEGRALS_ERF" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.TH "WRITE_INTEGRALS_ERF" "1" "May 28, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
write_integrals_erf \- | Quantum Package >
|
||||
.
|
||||
|
23
src/generators_cas/extract_cas.irp.f
Normal file
23
src/generators_cas/extract_cas.irp.f
Normal file
@ -0,0 +1,23 @@
|
||||
subroutine extract_cas
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Replaces the total wave function by the normalized projection on the CAS.
|
||||
END_DOC
|
||||
|
||||
integer :: i,j,k
|
||||
do k=1,N_states
|
||||
do j=1,N_det_generators
|
||||
psi_coef(j,k) = psi_coef_generators(j,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do j=1,N_det_generators
|
||||
do k=1,N_int
|
||||
psi_det(k,1,j) = psi_det_generators(k,1,j)
|
||||
psi_det(k,2,j) = psi_det_generators(k,2,j)
|
||||
enddo
|
||||
enddo
|
||||
N_det = N_det_generators
|
||||
|
||||
SOFT_TOUCH N_det psi_det psi_coef
|
||||
end
|
Loading…
Reference in New Issue
Block a user